Electron density map determination method and device, electronic equipment and storage medium

Abstract

The invention provides an electron density map determination method and device, electronic equipment and a storage medium, and belongs to the technical field of computers. The electron density map determination method comprises the following steps: constructing a three-dimensional coordinate system based on a molecular structure of a target object, and carrying out three-dimensional gridding to obtain grid points corresponding to the target object; taking the atoms and the network points as nodes, and determining node features of the nodes corresponding to the target object and edge features between every two nodes based on the three-dimensional coordinates of the atoms and the three-dimensional coordinates of the network points; and inputting each node feature and each edge feature into a trained electron density map generation model, obtaining the electron density of each grid point, and the electron density of each grid point representing the probability of finding electrons at the corresponding grid point. The method can improve the accuracy of the electron density map.

Description

technical field [0001] The present application relates to the field of computer technology, and more specifically, to a method, device, electronic device and storage medium for determining an electron density map. Background technique [0002] A protein's actual role in an organism, such as causing a certain genetic disease, or conferring immunity to a particular disease, is largely determined by its three-dimensional structure. Therefore, how to accurately and efficiently obtain the three-dimensional structure of proteins through experiments or calculations has a crucial impact on understanding the functions and functions of proteins in organisms. At present, in the process of determining the three-dimensional structure of proteins based on cryo-electron microscopy, in the process of analyzing and obtaining the three-dimensional structure of proteins based on the electron density map data of cryo-electron microscopy, a key step is to generate a series of candidate protein t...

AI Technical Summary

Problems solved by technology

The single Gaussian assumption is not enough to fully fit the corresponding relationship from the three-dimensional structure of the protein to the electron density map, and it does not fully consider the interaction between atoms and the interaction between the electron densities of different grid points, so the accuracy is low

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